CID 65854

Anpirtoline

Structural Information

Molecular Formula

C₁₀H₁₃ClN₂S

SMILES

C1CNCCC1SC2=NC(=CC=C2)Cl

InChI

InChI=1S/C10H13ClN2S/c11-9-2-1-3-10(13-9)14-8-4-6-12-7-5-8/h1-3,8,12H,4-7H2

InChIKey

GGALEXMXDMUMDM-UHFFFAOYSA-N

Compound name

2-chloro-6-piperidin-4-ylsulfanylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 44
References: 256
Patents: 228.0488 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	229.05608	146.0
[M+Na]+	251.03802	152.9
[M-H]-	227.04152	147.9
[M+NH4]+	246.08262	162.0
[M+K]+	267.01196	147.0
[M+H-H2O]+	211.04606	139.0
[M+HCOO]-	273.04700	153.7
[M+CH3COO]-	287.06265	156.7
[M+Na-2H]-	249.02347	148.5
[M]+	228.04825	143.1
[M]-	228.04935	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe